含能材料2009，Vol.17Issue(5)：518-522,5.DOI:10.3969/j.issn.1006-9941.2009.05.005
椅式(5,5)单壁碳纳米管内硝基甲烷热解反应的理论研究
Theoretical Study on Thermal Decomposition of Nitromethane Confined Inside a Armchair (5,5) Single-wall Carbon Nanotube
摘要
Abstract
The molecular structures and thermal decomposition of nitromethane confined inside a armchair (5,5) single-wall carbon nanotube were studied by using the complete active space self-consistent field (CASSCF) and ONIOM level of theory. Results show that nitromethane confined inside a CNT (5,5) has no Cs symmetry and the C-N bond becomes short slightly. Analysis of the potential energy curves along the C-N bond length shows that a transition state exists for the thermal decomposition of nitromethane/ CNT(5 ,5 ) , which is different from that of nitromethane monomer (no transition state for the C-N bond dissociation). For nitromethane/CNT (5,5) ,the energy barrier of the transition state is calculated to be about 198 kJ · mol~(-1), which is about 21 kJ · mol~(-1) lower than that of the C-N bond dissociation energy of nitromethane monomer. In addition, calculated results show that the (5,5) single-wall carbon nanotube has effect on the changing in the molecular structure and electronic charge of NO_2 and CH_3 groups during the thermal decomposition process of nitromethane.关键词
物理化学/碳纳米管/硝基甲烷/热解反应/从头算Key words
physical chemistry/ carbon nanotube/ nitromethane/ thermal decomposition/ ab initio分类
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王罗新,吴忠波,庹新林,邹汉涛,许杰,易长海,徐卫林..椅式(5,5)单壁碳纳米管内硝基甲烷热解反应的理论研究[J].含能材料,2009,17(5):518-522,5.基金项目
教育部科学技术研究重点项目(批准号: 209080)和湖北省杰出青年基金项目(批准号: 2008CDB261) （批准号: 209080）
